[2-(1,3,6,8-tetrahydroxy-9,10-dioxoanthracen-2-yl)oxan-4-yl] acetate

C21H18O9 — CID 162849059

IUPAC[2-(1,3,6,8-tetrahydroxy-9,10-dioxoanthracen-2-yl)oxan-4-yl] acetate
SMILESCC(=O)OC1CCOC(c2c(O)cc3c(c2O)C(=O)c2c(O)cc(O)cc2C3=O)C1
InChIInChI=1S/C21H18O9/c1-8(22)30-10-2-3-29-15(6-10)18-14(25)7-12-17(21(18)28)20(27)16-11(19(12)26)4-9(23)5-13(16)24/h4-5,7,10,15,23-25,28H,2-3,6H2,1H3
InChIKeyXQHGMVWEFXZCLR-UHFFFAOYSA-N
MW414.37 g/mol
LogP2.07
Rot. Bonds2

About [2-(1,3,6,8-tetrahydroxy-9,10-dioxoanthracen-2-yl)oxan-4-yl] acetate

[2-(1,3,6,8-tetrahydroxy-9,10-dioxoanthracen-2-yl)oxan-4-yl] acetate (PubChem CID 162849059) has the molecular formula C21H18O9 and a molecular weight of 414.37 g/mol. Its IUPAC name is [2-(1,3,6,8-tetrahydroxy-9,10-dioxoanthracen-2-yl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[2-(1,3,6,8-tetrahydroxy-9,10-dioxoanthracen-2-yl)oxan-4-yl] acetate
PubChem CID162849059
Molecular FormulaC21H18O9
Molecular Weight414.37 g/mol
Exact Mass414.10
IUPAC Name[2-(1,3,6,8-tetrahydroxy-9,10-dioxoanthracen-2-yl)oxan-4-yl] acetate
SMILESCC(=O)OC1CCOC(c2c(O)cc3c(c2O)C(=O)c2c(O)cc(O)cc2C3=O)C1
InChIInChI=1S/C21H18O9/c1-8(22)30-10-2-3-29-15(6-10)18-14(25)7-12-17(21(18)28)20(27)16-11(19(12)26)4-9(23)5-13(16)24/h4-5,7,10,15,23-25,28H,2-3,6H2,1H3
InChIKeyXQHGMVWEFXZCLR-UHFFFAOYSA-N
XLogP2.07
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2,4,5,7,9-pentahydroxy-2-methyl-3,4-dihydronaphtho[2,3-g]chromene-6,11-dione
CID 10642118
[(2S,4R)-2-(4-chlorophenyl)oxan-4-yl] acetate
CID 16735602
2,4,8,10-tetrahydroxy-3-(3-oxobutyl)-2,3-dihydronaphtho[3,2-g][1]benzofuran-6,11-dione
CID 14077328
(1R,17S)-3,7,9-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13,19-heptaene-5,12-dione
CID 162914115
(16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl) acetate
CID 143282496
[(2R,4S)-2-methoxyoxan-4-yl] acetate
CID 153373300
(1R,17R)-3,7,9-trihydroxy-1-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione
CID 162964621
3-[(1S,2S)-1,2-dihydroxypropyl]-1,6,8-trihydroxyanthracene-9,10-dione
CID 38357215
3-[(1R,2S)-1,2-dihydroxypropyl]-1,6,8-trihydroxyanthracene-9,10-dione
CID 38357224
(1R)-2-ethyl-5,7,9-trihydroxy-4,6,11-trioxo-1H-tetracene-1-carboxylic acid
CID 163024467
2-[(2R)-1,4-dihydroxybutan-2-yl]-1,3,6,8-tetrahydroxyanthracene-9,10-dione
CID 23451511
3,9,20-trihydroxy-7-methoxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione
CID 163003889

Frequently Asked Questions

What is the IUPAC name of [2-(1,3,6,8-tetrahydroxy-9,10-dioxoanthracen-2-yl)oxan-4-yl] acetate?
The IUPAC name of [2-(1,3,6,8-tetrahydroxy-9,10-dioxoanthracen-2-yl)oxan-4-yl] acetate (CID 162849059) is [2-(1,3,6,8-tetrahydroxy-9,10-dioxoanthracen-2-yl)oxan-4-yl] acetate.
What is the SMILES notation for [2-(1,3,6,8-tetrahydroxy-9,10-dioxoanthracen-2-yl)oxan-4-yl] acetate?
The canonical SMILES for [2-(1,3,6,8-tetrahydroxy-9,10-dioxoanthracen-2-yl)oxan-4-yl] acetate is CC(=O)OC1CCOC(c2c(O)cc3c(c2O)C(=O)c2c(O)cc(O)cc2C3=O)C1.
What is the InChIKey of [2-(1,3,6,8-tetrahydroxy-9,10-dioxoanthracen-2-yl)oxan-4-yl] acetate?
The InChIKey is XQHGMVWEFXZCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O9/c1-8(22)30-10-2-3-29-15(6-10)18-14(25)7-12-17(21(18)28)20(27)16-11(19(12)26)4-9(23)5-13(16)24/h4-5,7,10,15,23-25,28H,2-3,6H2,1H3.
What are the key properties of [2-(1,3,6,8-tetrahydroxy-9,10-dioxoanthracen-2-yl)oxan-4-yl] acetate?
[2-(1,3,6,8-tetrahydroxy-9,10-dioxoanthracen-2-yl)oxan-4-yl] acetate has a molecular weight of 414.37 g/mol, XLogP of 2.07, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3,6,8-tetrahydroxy-9,10-dioxoanthracen-2-yl)oxan-4-yl] acetate is sourced from PubChem (CID 162849059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).